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Tl3(InHg2)2

Alexandria ALEX

Alex-ID: agm003333154 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(InHg2)2
Alex-ID
agm003333154
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.79
ų
Cell a
4.9653
Å
Cell b
6.5472
Å
Cell c
10.2362
Å
α angle
120.71
°
β angle
90.00
°
γ angle
112.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(InHg2)2
Tl
3.00 · 33.3%
In
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-13.7644
eV
Raw total energy
-13.7644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

Hg In Tl4Hg3

Computed at

2022-01-29 16:14:26.435532

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003333154).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003333154
data_agm003333154
_cell_length_a     4.96533
_cell_length_b     6.54723
_cell_length_c     10.23617
_cell_angle_alpha  120.70614
_cell_angle_beta   90.00000
_cell_angle_gamma  112.28371
_cell_volume       256.78571
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.65232 0.30463 0.68414 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.34768 0.69537 0.31586 1.00000
  In1 In 0.64501 0.29002 0.30747 1.00000
  In2 In 0.35499 0.70998 0.69253 1.00000
  Hg1 Hg 0.68911 0.37821 0.02878 1.00000
  Hg2 Hg 0.31089 0.62179 0.97122 1.00000
  Hg3 Hg 0.94184 0.88369 0.60821 1.00000
  Hg4 Hg 0.05816 0.11631 0.39179 1.00000
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